2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene

C13H16S — CID 143650372

IUPAC2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene
SMILESCC1C=CC(SC2=CC=CCC2)=CC1
InChIInChI=1S/C13H16S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-3,5,7,9-11H,4,6,8H2,1H3
InChIKeyYMYUGOVUCXZRTR-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.43
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene

2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene (PubChem CID 143650372) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene
PubChem CID143650372
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene
SMILESCC1C=CC(SC2=CC=CCC2)=CC1
InChIInChI=1S/C13H16S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-3,5,7,9-11H,4,6,8H2,1H3
InChIKeyYMYUGOVUCXZRTR-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
CID 130391135
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
5-(Fluoromethyl)-5-[1-(fluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 139914125
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
2,7-Diisopropylthiepin
CID 129654671
6-ethyl-2,2,6-trimethyl-3H-thiopyran
CID 303449
Isobutyl furfuryl sulfide
CID 528331
5-Ethylsulfanyl-6-methylcyclohexa-1,3-diene
CID 18977816
2-propan-2-yl-2H-thiopyran
CID 58503063

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene (CID 143650372) is 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene is CC1C=CC(SC2=CC=CCC2)=CC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene?
The InChIKey is YMYUGOVUCXZRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-3,5,7,9-11H,4,6,8H2,1H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene?
2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene has a molecular weight of 204.34 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143650372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).